Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization acidity/ CONF21 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.9119,-.3474,-.98;1.0474,-.5824,.8325;1.5004,-.6166,-1.6866;-.2308,.7598,-1.2559;-.1008,-1.6,-.7574;1.6933,1.1395,-.3448;-2.0308,-.0697,.9001;-1.7563,.5905,.236;.8181,-.5594,1.7836;-.1166,-.3091,1.7529;-1.8359,-.9055,.4489;1.7356,1.5967,1.0775;-.6959,-2.3453,-.4396;-.3061,-2.5515,.4134;-.8794,1.5205,-1.1588;-.3354,2.1593,-.6884;1.9412,1.9229,.1968; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187232/Gau-9518.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187232/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF21 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.8326 0.9581 1.6149 1.6261 1.7958 0.9786 1.0044 1.0053 0.9841 0.9758 0.9696 1.8919 0.968 2.04 0.9614 0.9603 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 1 8 7 2 7 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 8 9 11 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 15 17 11 15 10 13 11 14 14 8 16 16 12 130.389 108.0094 79.1586 73.9907 120.0789 105.4859 103.0773 96.3629 78.4989 149.3613 160.1915 163.6897 164.4459 102.1228 164.7243 101.625 157.4242 86.8631 101.5217 89.5169 89.8994 100.6578 103.179 100.3735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 1 1 5 5 13 13 7 7 -1 -2 174.5058 estimate D2E/DX2|estimate D2E/DX2 189.1154 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 6 2 3 5 6 2 2 3 3 4 4 6 6 2 3 4 5 1 1 1 1 11 8 7 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 7 7 8 8 11 11 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 6 6 6 6 9 15 15 17 8 11 15 15 13 13 9 9 9 9 15 15 15 15 11 14 11 14 11 14 11 14 17 17 17 17 10 8 16 12 15 13 4 16 5 14 -176.5974 17.8216 -75.4112 89.6781 22.1173 -145.2219 102.7505 -46.6538 70.1783 -18.7367 -161.6271 109.4579 -36.6355 -125.5505 43.3727 -45.5423 -40.8095 -169.5224 71.9348 -11.0806 11.3367 -61.6533 41.7419 32.0692 -33.3665 63.0824 -1.6022 -102.5279 -32.7664 68.8002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 294.8563228722 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 23 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00154 0.00257 0.00464 0.00500 0.00671 0.01480 0.02059 0.02701 0.02938 0.03519 0.04268 0.04550 0.04802 0.05146 0.06220 0.06337 0.06902 0.07590 0.07850 0.08332 0.08726 0.09589 0.10057 0.10275 0.12020 0.14255 0.16171 0.17116 0.18466 0.19143 0.20977 0.24993 0.27672 0.44206 0.45009 0.50267 0.51433 0.52156 0.52987 0.54884 0.55128 0.55172 0.56094 0.58430 -1.94152494e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.48139 1.81626 3.26795 3.05785 3.41784 1.85670 1.88051 1.91624 1.86871 1.84878 1.84439 3.60810 1.83994 3.66940 1.82882 1.81787 1.82897 2.30435 1.79500 1.40549 1.25662 2.15318 1.86486 1.85137 1.62429 1.30581 2.55227 2.80454 2.79093 2.83738 1.78908 2.82932 1.78168 2.76926 1.58672 1.80309 1.77515 1.59517 1.75205 1.85987 1.74956 3.02756 3.23697 2.95869 0.08241 -1.50594 1.28864 0.39909 -2.50713 1.81243 -0.77074 1.11590 -0.65352 -2.89027 1.62349 -0.67451 -2.44393 0.51104 -1.25838 -0.75576 -3.01973 1.15177 -0.10781 0.54854 -1.13105 0.73854 0.68778 -0.69080 1.10931 0.12270 -1.64474 -0.47736 1.33419 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00063 -0.00001 -0.00033 -0.00095 -0.00006 0.00005 0.00004 0.00012 0.00004 -0.00001 -0.00001 -0.00000 0.00007 -0.00074 0.00003 -0.00003 0.00002 -0.00013 0.00019 0.00001 0.00009 -0.00027 -0.00004 -0.00039 0.00095 -0.00039 0.00036 0.00020 0.00017 -0.00006 0.00018 -0.00015 -0.00023 0.00028 -0.00049 0.00016 0.00057 -0.00037 -0.00005 0.00018 -0.00012 -0.00000 -0.00060 -0.00041 0.00050 -0.00046 0.00002 -0.00122 -0.00043 -0.00100 -0.00111 0.00036 -0.00012 0.00028 -0.00020 0.00033 -0.00015 0.00056 0.00008 0.00158 0.00163 0.00193 0.00098 -0.00020 0.00082 0.00092 -0.00156 0.00009 0.00155 -0.00008 0.00007 -0.00124 -0.00115 0.00059 -0.00001 -0.00012 0.00011 0.00045 -0.00004 0.00001 -0.00004 -0.00005 -0.00005 -0.00002 0.00066 0.00000 0.00030 -0.00000 -0.00001 -0.00001 0.00003 -0.00014 0.00013 -0.00022 0.00004 -0.00000 -0.00008 0.00012 0.00005 0.00004 0.00008 -0.00006 0.00002 0.00006 -0.00011 -0.00000 0.00007 -0.00004 0.00000 0.00011 0.00004 0.00004 0.00004 -0.00002 0.00004 0.00001 -0.00027 0.00001 -0.00016 0.00004 -0.00030 -0.00005 -0.00015 -0.00013 -0.00029 -0.00040 -0.00023 -0.00033 -0.00012 -0.00023 0.00012 0.00001 0.00025 0.00023 0.00016 -0.00011 0.00033 0.00013 0.00019 -0.00012 -0.00014 -0.00039 0.00026 0.00021 0.00040 0.00039 -0.00004 -0.00002 -0.00045 -0.00084 0.00040 0.00001 0.00005 0.00008 -0.00001 -0.00005 -0.00003 0.00066 0.00007 -0.00043 0.00003 -0.00004 0.00000 -0.00010 0.00005 0.00014 -0.00013 -0.00023 -0.00004 -0.00048 0.00107 -0.00034 0.00040 0.00027 0.00011 -0.00003 0.00025 -0.00026 -0.00023 0.00035 -0.00054 0.00016 0.00068 -0.00033 -0.00001 0.00022 -0.00013 0.00003 -0.00059 -0.00068 0.00051 -0.00062 0.00007 -0.00153 -0.00049 -0.00114 -0.00124 0.00006 -0.00052 0.00005 -0.00054 0.00021 -0.00037 0.00068 0.00010 0.00183 0.00186 0.00209 0.00087 0.00013 0.00095 0.00111 -0.00168 -0.00004 0.00116 0.00018 0.00028 -0.00085 -0.00076 3.48135 1.81624 3.26750 3.05701 3.41824 1.85671 1.88056 1.91632 1.86870 1.84873 1.84436 3.60875 1.84001 3.66897 1.82885 1.81784 1.82897 2.30425 1.79505 1.40563 1.25649 2.15296 1.86481 1.85089 1.62536 1.30547 2.55267 2.80482 2.79104 2.83735 1.78933 2.82906 1.78144 2.76960 1.58618 1.80325 1.77583 1.59484 1.75204 1.86009 1.74943 3.02759 3.23638 2.95801 0.08292 -1.50656 1.28870 0.39756 -2.50761 1.81128 -0.77197 1.11597 -0.65404 -2.89022 1.62296 -0.67429 -2.44430 0.51172 -1.25828 -0.75393 -3.01787 1.15386 -0.10694 0.54867 -1.13010 0.73965 0.68610 -0.69084 1.11047 0.12288 -1.64446 -0.47821 1.33343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000012 0.001727 0.000529 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.672396e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.8423 0.9611 1.7293 1.6181 1.8086 0.9825 0.9951 1.014 0.9889 0.9783 0.976 1.9093 0.9737 1.9418 0.9678 0.962 0.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 1 8 7 2 7 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 8 9 11 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 15 17 11 15 10 13 11 14 14 8 16 16 12 132.0295 102.8457 80.5287 71.9989 123.3684 106.8484 106.0758 93.0649 74.8172 146.2343 160.6886 159.9087 162.57 102.5069 162.1082 102.0827 158.6667 90.9124 103.3097 101.7088 91.3965 100.3853 106.5628 100.2426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 1 5 13 7 -1 173.4665 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 4 5 6 2 3 5 6 2 2 3 3 4 4 6 6 2 3 4 5 1 1 1 1 11 8 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 7 7 8 8 11 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 6 6 6 6 9 15 15 17 8 11 15 15 13 9 9 9 9 15 15 15 15 11 14 11 14 11 14 11 14 17 17 17 17 10 8 16 12 15 13 4 16 5 169.5206 4.7216 -86.2843 73.8334 22.8661 -143.6477 103.8443 -44.1599 63.9366 -37.444 -165.6001 93.0193 -38.6463 -140.0269 29.2806 -72.1 -43.3019 -173.0177 65.9914 -6.1772 31.4292 -64.8042 42.3154 39.407 -39.5799 63.5589 7.0301 -94.2366 -27.3506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0162585407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.9119,-.3474,-.98;1.0474,-.5824,.8325;1.5004,-.6166,-1.6866;-.2308,.7598,-1.2559;-.1008,-1.6,-.7574;1.6933,1.1395,-.3448;-2.0308,-.0697,.9001;-1.7563,.5905,.236;.818,-.5594,1.7836;-.1166,-.3091,1.7529;-1.8359,-.9055,.4489;1.7356,1.5967,1.0775;-.6959,-2.3453,-.4396;-.3061,-2.5515,.4134;-.8794,1.5205,-1.1588;-.3354,2.1593,-.6884;1.9412,1.9229,.1968; 0.000000 1.832633 0.000000 0.958145 2.559722 0.000000 1.614871 2.792191 2.253179 0.000000 1.626094 2.209455 2.096239 2.415374 0.000000 1.795842 2.183632 2.218501 2.162496 3.300654 0.000000 3.503035 3.121296 4.411227 2.928519 2.968809 4.108647 0.000000 3.078612 3.097130 3.969820 2.140465 2.919937 3.541002 0.975842 0.000000 2.773262 0.978633 3.537100 3.475402 2.895531 2.860457 3.022623 3.216302 0.000000 2.920228 1.508817 3.813007 3.195030 2.822819 3.126411 2.109253 2.408146 0.968001 0.000000 3.146966 2.926521 3.971659 2.873260 2.224393 4.155366 0.969553 1.513173 2.990732 2.238766 0.000000 2.948032 2.298257 3.548804 3.164059 4.118002 1.494505 4.122363 3.730102 2.447208 2.742009 4.405788 0.000000 2.620824 2.786571 3.060574 3.244100 1.005296 4.226277 2.958803 3.193698 3.228649 3.047695 2.040039 4.873661 0.000000 2.878051 2.425865 3.378946 3.709046 1.522637 4.265712 3.061150 3.465122 2.666406 2.618837 2.247417 4.670832 0.960290 0.000000 2.594273 3.478547 3.241812 1.004445 3.241167 2.725250 2.844923 1.891917 3.983116 3.522467 3.063495 3.441681 3.936424 4.402534 0.000000 2.815075 3.426693 3.474518 1.513817 3.767281 2.296483 3.219654 2.309666 3.851274 3.478649 3.596906 2.779180 4.525845 4.838063 0.961946 0.000000 2.756558 2.734921 3.192292 2.860149 4.182285 0.984096 4.499117 3.930449 3.152961 3.411443 4.725425 0.961438 5.057377 5.011777 3.155252 2.454048 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3403,-.4343,-1.2821;.0882,-1.3914,.2602;.5462,-.7303,-2.1698;.5371,1.1174,-.8803;-1.283,-.4404,-1.1879;1.936,-.477,-.4593;-1.3938,1.1424,1.3214;-.6514,1.5589,.8443;-.1123,-1.5923,1.1968;-.4836,-.7518,1.5014;-1.8956,.7332,.5997;2.2042,-.8379,.966;-2.2596,-.5244,-.9648;-2.2544,-1.2683,-.3576;.7319,1.9665,-.3804;1.5283,1.7137,.0962;2.6596,-.4612,.2076; 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0.000000 1.842273 0.000000 0.961124 2.586249 0.000000 1.729327 2.793056 2.396393 0.000000 1.618145 2.243051 2.108007 2.430679 0.000000 1.808643 2.146100 2.271050 2.150222 3.279562 0.000000 3.562595 3.070157 4.476745 2.948288 2.955414 4.085023 0.000000 3.183869 3.065774 4.089154 2.174487 2.936498 3.535637 0.978333 0.000000 2.788508 0.982522 3.566514 3.435698 2.975243 2.764017 2.957973 3.140142 0.000000 2.973730 1.521135 3.871577 3.185489 2.864611 3.103844 2.033035 2.335551 0.973657 0.000000 3.186218 2.909009 4.014166 2.882316 2.204859 4.130326 0.976007 1.524234 3.005208 2.231093 0.000000 2.955570 2.220251 3.589301 3.114748 4.075830 1.501598 4.026532 3.642037 2.261585 2.651474 4.329906 0.000000 2.625404 2.861858 3.085138 3.208898 1.014030 4.213905 2.872919 3.128885 3.372710 3.103223 1.941762 4.838633 0.000000 2.957599 2.683882 3.402581 3.831864 1.550095 4.414981 3.183611 3.611864 3.054440 2.932192 2.335378 4.847780 0.961978 0.000000 2.685736 3.414357 3.375705 0.995123 3.249133 2.665438 2.856200 1.909322 3.853330 3.435875 3.070920 3.311221 3.882479 4.520820 0.000000 2.868360 3.334099 3.556639 1.508058 3.758489 2.197320 3.271560 2.373985 3.682311 3.396517 3.631846 2.624697 4.480003 4.982197 0.967848 0.000000 2.768008 2.677080 3.254783 2.785182 4.141836 0.988876 4.404986 3.838590 3.000468 3.331270 4.646197 0.967770 5.018225 5.169798 2.999849 2.249920 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2851,-.6872,-1.2823;.1357,-1.3368,.4352;.4495,-1.1229,-2.123;.4958,1.0112,-1.034;-1.3209,-.6021,-1.1042;1.8977,-.5222,-.48;-1.3831,1.2105,1.2293;-.6589,1.6116,.708;.0685,-1.3601,1.4151;-.3996,-.5282,1.6072;-1.8986,.7396,.5474;2.1757,-.6578,.9894;-2.3002,-.5521,-.8458;-2.4355,-1.3554,-.3341;.7238,1.8686,-.5833;1.5542,1.623,-.151;2.6065,-.3372,.1843; 2.0382589 1.3713794 1.2849230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 8.74953489e-02 -4.08692631e-01 -1.94850719e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 0.001947544 0.000352516 0.001105112 0.001442175 -0.000381128 -0.003765943 0.002014456 -0.001249697 -0.002389517 0.000284384 -0.000126504 -0.001259383 0.001203971 0.000209999 -0.001370122 -0.000793249 -0.003101760 -0.002568500 0.000800100 0.000213066 0.003773173 -0.000457298 0.002639546 -0.002599225 0.001885164 0.000307524 0.002266800 -0.004267155 0.000980248 0.001198033 -0.000663661 -0.003772347 -0.002244398 0.000347137 -0.000847647 0.004746246 -0.003876694 0.000557171 0.000204374 0.001483693 -0.002686336 0.002703826 -0.003358474 -0.000606290 0.001002301 0.002061077 0.003793291 0.000383594 -0.000053168 0.003718347 -0.001186371 0.004746246 0.002146035 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300783018832 -458.300783442704 -0.000000423872 -458.300783411135 0.000000031569 -458.300783460934 -0.000000049799 -458.300783461119 -0.000000000185 -458.300783461188 -0.000000000069 -458.300783461189 -0.000000000001 -458.300783461 7 4.568453525416e+02 -1.686303398000e+03 4.753924666335e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7244.400S Tue Jul 18 13:25:42 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.151756 0.349281 0.242175 0.417669 0.430114 0.383356 -0.691666 0.377039 -0.678964 0.314283 0.301243 0.263498 -0.686518 0.238723 -0.720433 0.273519 -0.661561 -1.00000 -18.96799 -18.96163 -18.96039 -18.96009 -18.95589 -18.91699 -0.86285 -0.85381 -0.84797 -0.84494 -0.83754 -0.76677 -0.37564 -0.36754 -0.36432 -0.36061 -0.35789 -0.28361 -0.25554 -0.25141 -0.24169 -0.23360 -0.21956 -0.16874 -0.16366 -0.15840 -0.15485 -0.15217 -0.12478 -0.12271 0.14687 0.18289 0.19586 0.21239 0.22551 0.24367 0.25121 0.25720 0.25878 0.28625 0.29406 0.29773 0.31345 0.31965 0.32267 0.33877 0.34538 0.34985 0.35548 0.36321 0.36884 0.37935 0.38984 0.39198 0.40075 0.40196 0.42102 0.42924 0.45191 0.46573 0.52577 0.54017 0.56321 0.57503 0.60713 0.65612 0.66994 0.67365 0.68055 0.68399 0.70585 0.73284 0.74677 0.75648 0.78501 0.79935 1.07623 1.09431 1.10890 1.12356 1.13011 1.14849 1.15562 1.16141 1.17092 1.17995 1.19014 1.19137 1.20830 1.22987 1.24649 1.25831 1.26869 1.32962 1.36716 1.40455 1.40885 1.42798 1.43295 1.46230 1.47085 1.50806 1.53044 1.53993 1.54592 1.57992 1.59113 1.61649 1.61850 1.67692 1.70093 1.70981 1.72292 1.75375 1.77319 1.79779 1.84440 1.88308 1.89428 1.92496 1.95575 1.97229 2.07185 2.18404 2.20554 2.22289 2.25918 2.33882 2.39297 2.42430 2.46792 2.57557 2.59520 2.64729 2.68574 2.72998 2.73985 2.80114 2.81943 2.84951 2.86674 2.88857 2.93126 2.95295 3.07078 3.21861 3.25593 3.26498 3.27079 3.27384 3.28319 3.28647 3.30137 3.31239 3.31374 3.32572 3.37538 3.39228 3.46830 3.47828 3.50454 3.52418 3.55479 3.82243 3.85089 3.85897 3.87465 3.93056 4.04088 4.06039 4.06847 4.08170 4.08327 4.11902 5.14400 5.15625 5.16871 5.18917 5.20971 5.24653 5.33430 5.49335 5.52449 5.53947 5.55070 5.59087 5.75314 5.76734 5.79837 5.82751 5.83997 5.87557 50.03596 50.04262 50.04910 50.05901 50.07590 50.16973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145190 0.342933 0.244528 0.381362 0.429538 0.376139 -0.717042 0.364791 -0.686244 0.331203 0.350858 0.282135 -0.710897 0.233428 -0.695080 0.290136 -0.672598 -1.00000 -1.31277453e-01 -5.68380723e-01 -2.88822368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3337 -1.4447 -0.7341 1.6545 -63.8630 -54.6397 -51.7013 4.4483 -0.2623 3.4615 -7.1283 2.0950 5.0333 4.4483 -0.2623 3.4615 -20.6672 -14.5139 -12.2749 -2.8726 -3.1415 9.1945 14.7354 -1.7375 -6.9834 10.5126 -858.4363 -428.6067 -321.1865 37.4793 -29.4114 10.4116 29.4578 1.5695 14.4346 -170.6276 -182.9236 -140.3906 -16.0770 15.1411 1.4146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.3007835 2.484E-9 2.221E-5 -3.1516487,0.9254036,2.2262452,-4.9875017,-2.4769515,0.9867846 C01 [X(H11O6)] 0.4143694 -0.4913465 -0.1028856 -0.000045809 -0.000042167 -0.000040283 -0.000030495 0.000029417 0.000038764 -0.000000747 0.000012593 0.000010410 0.000041674 0.000008407 -0.000006494 -0.000009425 -0.000022108 0.000010687 -0.000003709 0.000035339 0.000016128 0.000022929 -0.000010874 -0.000048331 -0.000043321 -0.000019926 0.000046082 0.000039763 -0.000014517 -0.000002687 -0.000012318 0.000007480 -0.000008469 -0.000002254 0.000026506 0.000015781 -0.000002590 -0.000004494 -0.000002643 0.000023690 -0.000001686 0.000005072 -0.000000890 -0.000001720 -0.000016906 0.000011812 0.000010559 0.000001531 0.000000221 -0.000002369 -0.000012476 0.000011468 -0.000010440 -0.000006167 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.9815,-.4157,-.992;1.0491,-.5253,.8457;1.5833,-.719,-1.6773;-.2451,.7732,-1.2614;-.0959,-1.5997,-.7562;1.6761,1.1321,-.3649;-1.99,-.1021,.9479;-1.7545,.5849,.2924;.8316,-.3758,1.7922;-.1305,-.2303,1.7597;-1.8062,-.9289,.4629;1.6578,1.5989,1.0622;-.7811,-2.2897,-.4687;-.3475,-2.7415,.2616;-.8549,1.5415,-1.0936;-.247,2.1544,-.656;1.8331,1.9451,.1757; Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization acidity/ CONF21 gas EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.9815,-.4157,-.992;1.0491,-.5253,.8457;1.5833,-.719,-1.6773;-.2451,.7732,-1.2614;-.0959,-1.5997,-.7562;1.6761,1.1321,-.3649;-1.99,-.1021,.9479;-1.7545,.5849,.2924;.8316,-.3758,1.7922;-.1305,-.2303,1.7597;-1.8062,-.9289,.4629;1.6578,1.5989,1.0622;-.7811,-2.2897,-.4687;-.3475,-2.7415,.2616;-.8549,1.5415,-1.0936;-.247,2.1544,-.656;1.8331,1.9451,.1757; Optimization acidity/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/gas/CONF21/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.8423 0.9611 1.7293 1.6181 1.8086 0.9825 0.9951 1.014 0.9889 0.9783 0.976 1.9093 0.9737 1.9418 0.9678 0.962 0.9678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 1 8 7 2 7 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 8 9 11 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 15 17 11 15 10 13 11 14 14 8 16 16 12 132.0295 102.8457 80.5287 71.9989 123.3684 106.8484 106.0758 93.0649 74.8172 146.2343 160.6886 159.9087 162.57 102.5069 162.1082 102.0827 158.6667 90.9124 103.3097 101.7088 91.3965 100.3853 106.5628 100.2426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 1 1 5 5 13 13 7 7 -1 -2 173.4665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.4645 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 6 2 3 5 6 2 2 3 3 4 4 6 6 2 3 4 5 1 1 1 1 11 8 7 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 7 7 8 8 11 11 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 6 6 6 6 9 15 15 17 8 11 15 15 13 13 9 9 9 9 15 15 15 15 11 14 11 14 11 14 11 14 17 17 17 17 10 8 16 12 15 13 4 16 5 14 169.5206 4.7216 -86.2843 73.8334 22.8661 -143.6477 103.8443 -44.1599 63.9366 -37.444 -165.6001 93.0193 -38.6463 -140.0269 29.2806 -72.1 -43.3019 -173.0177 65.9914 -6.1772 31.4292 -64.8042 42.3154 39.407 -39.5799 63.5589 7.0301 -94.2366 -27.3506 76.4437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00042 0.00059 0.00075 0.00082 0.00089 0.00257 0.00377 0.00461 0.00625 0.00680 0.00768 0.00928 0.01034 0.01115 0.01272 0.01527 0.01849 0.02054 0.02402 0.02445 0.02760 0.03094 0.03390 0.03684 0.04562 0.05974 0.08164 0.08642 0.09725 0.09993 0.12638 0.15824 0.16530 0.21129 0.36560 0.40947 0.45090 0.46287 0.47245 0.47499 0.49032 0.51342 0.51818 0.53685 0.53733 Angle between quadratic step and forces= 64.72 degrees. 1 2 3 0.00180951 0.00000388 0.00000000 0.00000747 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.48139 1.81626 3.26795 3.05785 3.41784 1.85670 1.88051 1.91624 1.86871 1.84878 1.84439 3.60810 1.83994 3.66940 1.82882 1.81787 1.82897 2.30435 1.79500 1.40549 1.25662 2.15318 1.86486 1.85137 1.62429 1.30581 2.55227 2.80454 2.79093 2.83738 1.78908 2.82932 1.78168 2.76926 1.58672 1.80309 1.77515 1.59517 1.75205 1.85987 1.74956 3.02756 3.23697 2.95869 0.08241 -1.50594 1.28864 0.39909 -2.50713 1.81243 -0.77074 1.11590 -0.65352 -2.89027 1.62349 -0.67451 -2.44393 0.51104 -1.25838 -0.75576 -3.01973 1.15177 -0.10781 0.54854 -1.13105 0.73854 0.68778 -0.69080 1.10931 0.12270 -1.64474 -0.47736 1.33419 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00131 -0.00002 -0.00298 -0.00125 0.00452 -0.00012 0.00030 0.00012 -0.00038 -0.00019 -0.00003 0.00306 0.00004 -0.00038 0.00008 -0.00005 -0.00012 0.00087 -0.00120 0.00090 -0.00111 -0.00072 0.00045 -0.00212 0.00269 -0.00062 0.00135 0.00040 0.00194 -0.00057 0.00036 -0.00110 -0.00033 0.00158 -0.00087 0.00026 0.00226 -0.00033 0.00033 0.00127 -0.00020 -0.00023 -0.00070 -0.00335 0.00130 -0.00189 0.00072 -0.00569 -0.00189 -0.00419 -0.00471 -0.00102 -0.00311 0.00021 -0.00189 0.00073 -0.00136 0.00241 0.00031 0.00405 0.00286 0.00342 0.00022 0.00198 0.00337 0.00463 -0.00486 -0.00196 0.00048 0.00202 0.00167 -0.00011 0.00013 0.00131 -0.00002 -0.00298 -0.00125 0.00452 -0.00012 0.00030 0.00012 -0.00038 -0.00019 -0.00003 0.00306 0.00004 -0.00038 0.00008 -0.00005 -0.00012 0.00086 -0.00120 0.00090 -0.00111 -0.00072 0.00045 -0.00212 0.00269 -0.00062 0.00134 0.00040 0.00194 -0.00057 0.00036 -0.00110 -0.00033 0.00158 -0.00087 0.00026 0.00226 -0.00034 0.00033 0.00127 -0.00020 -0.00023 -0.00070 -0.00335 0.00130 -0.00189 0.00072 -0.00569 -0.00189 -0.00419 -0.00471 -0.00101 -0.00311 0.00021 -0.00189 0.00073 -0.00136 0.00241 0.00031 0.00405 0.00286 0.00342 0.00022 0.00198 0.00337 0.00462 -0.00486 -0.00196 0.00048 0.00202 0.00167 -0.00010 0.00013 3.48270 1.81624 3.26498 3.05660 3.42236 1.85658 1.88081 1.91636 1.86832 1.84859 1.84436 3.61116 1.83999 3.66902 1.82890 1.81782 1.82885 2.30521 1.79380 1.40639 1.25551 2.15246 1.86531 1.84926 1.62698 1.30518 2.55361 2.80495 2.79287 2.83681 1.78944 2.82822 1.78135 2.77084 1.58585 1.80336 1.77741 1.59483 1.75239 1.86114 1.74936 3.02733 3.23627 2.95534 0.08371 -1.50784 1.28936 0.39340 -2.50901 1.80823 -0.77545 1.11489 -0.65663 -2.89006 1.62160 -0.67377 -2.44529 0.51345 -1.25807 -0.75171 -3.01687 1.15519 -0.10760 0.55053 -1.12768 0.74317 0.68293 -0.69276 1.10979 0.12472 -1.64306 -0.47746 1.33432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000012 0.005911 0.001812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.952612e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7810575143 17 17 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162621501 0.000000 1.842273 0.000000 0.961124 2.586249 0.000000 1.729327 2.793056 2.396393 0.000000 1.618145 2.243051 2.108007 2.430679 0.000000 1.808643 2.146100 2.271050 2.150222 3.279562 0.000000 3.562595 3.070157 4.476745 2.948288 2.955414 4.085023 0.000000 3.183869 3.065774 4.089154 2.174487 2.936498 3.535637 0.978333 0.000000 2.788508 0.982522 3.566514 3.435698 2.975243 2.764017 2.957973 3.140142 0.000000 2.973730 1.521135 3.871577 3.185489 2.864611 3.103844 2.033035 2.335551 0.973657 0.000000 3.186218 2.909009 4.014166 2.882316 2.204859 4.130326 0.976007 1.524234 3.005208 2.231093 0.000000 2.955570 2.220251 3.589301 3.114748 4.075830 1.501598 4.026532 3.642037 2.261585 2.651474 4.329906 0.000000 2.625404 2.861858 3.085138 3.208898 1.014030 4.213905 2.872919 3.128885 3.372710 3.103223 1.941762 4.838633 0.000000 2.957599 2.683882 3.402581 3.831864 1.550095 4.414981 3.183611 3.611864 3.054440 2.932192 2.335378 4.847780 0.961978 0.000000 2.685736 3.414357 3.375705 0.995123 3.249133 2.665438 2.856200 1.909322 3.853330 3.435875 3.070920 3.311221 3.882479 4.520820 0.000000 2.868360 3.334099 3.556639 1.508058 3.758489 2.197320 3.271560 2.373985 3.682311 3.396517 3.631846 2.624697 4.480003 4.982197 0.967848 0.000000 2.768008 2.677080 3.254783 2.785182 4.141836 0.988876 4.404986 3.838590 3.000468 3.331270 4.646197 0.967770 5.018225 5.169798 2.999849 2.249920 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2851,-.6872,-1.2823;.1357,-1.3368,.4352;.4495,-1.1229,-2.123;.4958,1.0112,-1.034;-1.3209,-.6021,-1.1042;1.8977,-.5222,-.48;-1.3831,1.2105,1.2293;-.6589,1.6116,.708;.0685,-1.3601,1.4151;-.3996,-.5282,1.6072;-1.8986,.7396,.5474;2.1757,-.6578,.9894;-2.3002,-.5521,-.8458;-2.4355,-1.3554,-.3341;.7238,1.8686,-.5833;1.5542,1.623,-.151;2.6065,-.3372,.1843; 2.0382589 1.3713794 1.2849230 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783461191 -458.300783461 1 4.568453541358e+02 -1.686303395209e+03 4.753924622480e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.41D+01 1.77D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 2.03D+00 2.34D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 2.00D-02 1.82D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.89D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-07 5.13D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.35D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.01D-14 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.422 0.993 56.813 -0.190 0.783 55.495 70.631 1.524 67.204 -0.224 1.013 68.337 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2173.100S Tue Jul 18 13:30:47 2023 -18.96799 -18.96163 -18.96039 -18.96009 -18.95589 -18.91699 -0.86285 -0.85381 -0.84797 -0.84494 -0.83754 -0.76677 -0.37564 -0.36754 -0.36432 -0.36061 -0.35789 -0.28361 -0.25554 -0.25141 -0.24169 -0.23360 -0.21956 -0.16874 -0.16366 -0.15840 -0.15485 -0.15217 -0.12478 -0.12271 0.14687 0.18289 0.19586 0.21239 0.22551 0.24367 0.25121 0.25720 0.25878 0.28625 0.29406 0.29773 0.31345 0.31965 0.32267 0.33877 0.34538 0.34985 0.35548 0.36321 0.36884 0.37935 0.38984 0.39198 0.40075 0.40196 0.42102 0.42924 0.45191 0.46573 0.52577 0.54017 0.56321 0.57503 0.60713 0.65612 0.66994 0.67365 0.68055 0.68399 0.70585 0.73284 0.74677 0.75648 0.78501 0.79935 1.07623 1.09431 1.10890 1.12356 1.13011 1.14849 1.15562 1.16141 1.17092 1.17995 1.19014 1.19137 1.20830 1.22987 1.24649 1.25831 1.26869 1.32962 1.36716 1.40455 1.40885 1.42798 1.43295 1.46230 1.47085 1.50806 1.53044 1.53993 1.54592 1.57992 1.59113 1.61649 1.61850 1.67692 1.70093 1.70981 1.72292 1.75375 1.77319 1.79779 1.84440 1.88308 1.89428 1.92496 1.95575 1.97229 2.07185 2.18404 2.20554 2.22289 2.25918 2.33882 2.39297 2.42430 2.46792 2.57557 2.59520 2.64729 2.68574 2.72998 2.73985 2.80114 2.81943 2.84951 2.86674 2.88857 2.93126 2.95295 3.07078 3.21861 3.25593 3.26498 3.27079 3.27384 3.28319 3.28647 3.30137 3.31239 3.31374 3.32572 3.37538 3.39228 3.46830 3.47828 3.50454 3.52418 3.55479 3.82243 3.85089 3.85897 3.87465 3.93056 4.04088 4.06039 4.06847 4.08170 4.08327 4.11902 5.14400 5.15625 5.16871 5.18917 5.20971 5.24653 5.33430 5.49335 5.52449 5.53947 5.55070 5.59087 5.75314 5.76734 5.79837 5.82751 5.83997 5.87557 50.03596 50.04262 50.04910 50.05901 50.07590 50.16973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145190 0.342933 0.244528 0.381362 0.429538 0.376139 -0.717042 0.364791 -0.686244 0.331203 0.350858 0.282135 -0.710897 0.233428 -0.695080 0.290136 -0.672598 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900661 -0.001393 -0.012107 -0.047932 -0.023581 -0.014325 -1.00000 -1.31277489e-01 -5.68380713e-01 -2.88822414e-01 6.24223594e+01 9.93258885e-01 5.68133185e+01 -1.89646377e-01 7.82720008e-01 5.54951396e+01 -4.0685 0.0004 0.0005 0.0010 2.3086 5.6980 61.5587 64.8799 102.3942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.5583 64.8792 102.3941 112.1408 117.9114 134.8146 165.3854 187.7827 214.7965 236.4445 297.9974 307.0856 334.4527 383.4616 442.4859 459.9947 498.3721 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0.052844 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.457953e+06 5.660821 13.034522 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3337 -1.4447 -0.7341 1.6545 -63.8630 -54.6397 -51.7013 4.4483 -0.2623 3.4615 -7.1283 2.0950 5.0333 4.4483 -0.2623 3.4615 -20.6672 -14.5139 -12.2749 -2.8726 -3.1415 9.1945 14.7354 -1.7375 -6.9834 10.5126 -858.4363 -428.6067 -321.1865 37.4793 -29.4114 10.4116 29.4578 1.5695 14.4346 -170.6276 -182.9236 -140.3906 -16.0770 15.1411 1.4146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.3007835 1.258E-9 2.22E-5 0.1386095 0.1517345 -458.149049 -458.1481048 -458.2002491 -3.151649,0.9254031,2.2262459,-4.9875021,-2.4769502,0.9867847 C01 [X(H11O6)] 0.4143693 -0.4913465 -0.1028857 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0.000007481 -0.000008464 -0.000002246 0.000026483 0.000015772 -0.000002590 -0.000004496 -0.000002634 0.000023689 -0.000001679 0.000005067 -0.000000887 -0.000001723 -0.000016901 0.000011824 0.000010546 0.000001538 0.000000218 -0.000002371 -0.000012480 0.000011472 -0.000010427 -0.000006165 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.9815,-.4157,-.992;1.0491,-.5253,.8457;1.5833,-.719,-1.6773;-.2451,.7732,-1.2614;-.0959,-1.5997,-.7562;1.6761,1.1321,-.3649;-1.99,-.1021,.9479;-1.7545,.5849,.2924;.8316,-.3758,1.7922;-.1305,-.2303,1.7597;-1.8062,-.9289,.4629;1.6578,1.5989,1.0622;-.7811,-2.2897,-.4687;-.3475,-2.7415,.2616;-.8549,1.5415,-1.0936;-.247,2.1544,-.656;1.8331,1.9451,.1757; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.9815,-.4157,-.992;1.0491,-.5253,.8457;1.5833,-.719,-1.6773;-.2451,.7732,-1.2614;-.0959,-1.5997,-.7562;1.6761,1.1321,-.3649;-1.99,-.1021,.9479;-1.7545,.5849,.2924;.8316,-.3758,1.7922;-.1305,-.2303,1.7597;-1.8062,-.9289,.4629;1.6578,1.5989,1.0622;-.7811,-2.2897,-.4687;-.3475,-2.7415,.2616;-.8549,1.5415,-1.0936;-.247,2.1544,-.656;1.8331,1.9451,.1757; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7810575143 17 17 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162621501 0.000000 1.842273 0.000000 0.961124 2.586249 0.000000 1.729327 2.793056 2.396393 0.000000 1.618145 2.243051 2.108007 2.430679 0.000000 1.808643 2.146100 2.271050 2.150222 3.279562 0.000000 3.562595 3.070157 4.476745 2.948288 2.955414 4.085023 0.000000 3.183869 3.065774 4.089154 2.174487 2.936498 3.535637 0.978333 0.000000 2.788508 0.982522 3.566514 3.435698 2.975243 2.764017 2.957973 3.140142 0.000000 2.973730 1.521135 3.871577 3.185489 2.864611 3.103844 2.033035 2.335551 0.973657 0.000000 3.186218 2.909009 4.014166 2.882316 2.204859 4.130326 0.976007 1.524234 3.005208 2.231093 0.000000 2.955570 2.220251 3.589301 3.114748 4.075830 1.501598 4.026532 3.642037 2.261585 2.651474 4.329906 0.000000 2.625404 2.861858 3.085138 3.208898 1.014030 4.213905 2.872919 3.128885 3.372710 3.103223 1.941762 4.838633 0.000000 2.957599 2.683882 3.402581 3.831864 1.550095 4.414981 3.183611 3.611864 3.054440 2.932192 2.335378 4.847780 0.961978 0.000000 2.685736 3.414357 3.375705 0.995123 3.249133 2.665438 2.856200 1.909322 3.853330 3.435875 3.070920 3.311221 3.882479 4.520820 0.000000 2.868360 3.334099 3.556639 1.508058 3.758489 2.197320 3.271560 2.373985 3.682311 3.396517 3.631846 2.624697 4.480003 4.982197 0.967848 0.000000 2.768008 2.677080 3.254783 2.785182 4.141836 0.988876 4.404986 3.838590 3.000468 3.331270 4.646197 0.967770 5.018225 5.169798 2.999849 2.249920 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2851,-.6872,-1.2823;.1357,-1.3368,.4352;.4495,-1.1229,-2.123;.4958,1.0112,-1.034;-1.3209,-.6021,-1.1042;1.8977,-.5222,-.48;-1.3831,1.2105,1.2293;-.6589,1.6116,.708;.0685,-1.3601,1.4151;-.3996,-.5282,1.6072;-1.8986,.7396,.5474;2.1757,-.6578,.9894;-2.3002,-.5521,-.8458;-2.4355,-1.3554,-.3341;.7238,1.8686,-.5833;1.5542,1.623,-.151;2.6065,-.3372,.1843; 2.0382589 1.3713794 1.2849230 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783461190 -458.300783461 1 4.568453519026e+02 -1.686303394050e+03 4.753924633222e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT39.300S Tue Jul 18 13:30:52 2023 -18.96799 -18.96163 -18.96039 -18.96009 -18.95589 -18.91699 -0.86285 -0.85381 -0.84797 -0.84494 -0.83754 -0.76677 -0.37564 -0.36754 -0.36432 -0.36061 -0.35789 -0.28361 -0.25554 -0.25141 -0.24169 -0.23360 -0.21956 -0.16874 -0.16366 -0.15840 -0.15485 -0.15217 -0.12478 -0.12271 0.14687 0.18289 0.19586 0.21239 0.22551 0.24367 0.25121 0.25720 0.25878 0.28625 0.29406 0.29773 0.31345 0.31965 0.32267 0.33877 0.34538 0.34985 0.35548 0.36321 0.36884 0.37935 0.38984 0.39198 0.40075 0.40196 0.42102 0.42924 0.45191 0.46573 0.52577 0.54017 0.56321 0.57503 0.60713 0.65612 0.66994 0.67365 0.68055 0.68399 0.70585 0.73284 0.74677 0.75648 0.78501 0.79935 1.07623 1.09431 1.10890 1.12356 1.13011 1.14849 1.15562 1.16141 1.17092 1.17995 1.19014 1.19137 1.20830 1.22987 1.24649 1.25831 1.26869 1.32962 1.36716 1.40455 1.40885 1.42798 1.43295 1.46230 1.47085 1.50806 1.53044 1.53993 1.54592 1.57992 1.59113 1.61649 1.61850 1.67692 1.70093 1.70981 1.72292 1.75375 1.77319 1.79779 1.84440 1.88308 1.89428 1.92496 1.95575 1.97229 2.07185 2.18404 2.20554 2.22289 2.25918 2.33882 2.39297 2.42430 2.46792 2.57557 2.59520 2.64729 2.68574 2.72998 2.73985 2.80114 2.81943 2.84951 2.86674 2.88857 2.93126 2.95295 3.07078 3.21861 3.25593 3.26498 3.27079 3.27384 3.28319 3.28647 3.30137 3.31239 3.31374 3.32572 3.37538 3.39228 3.46830 3.47828 3.50454 3.52418 3.55479 3.82243 3.85089 3.85897 3.87465 3.93056 4.04088 4.06039 4.06847 4.08170 4.08327 4.11902 5.14400 5.15625 5.16871 5.18917 5.20971 5.24653 5.33430 5.49335 5.52449 5.53947 5.55070 5.59087 5.75314 5.76734 5.79837 5.82751 5.83997 5.87557 50.03596 50.04262 50.04910 50.05901 50.07590 50.16973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145190 0.342933 0.244528 0.381362 0.429538 0.376139 -0.717042 0.364791 -0.686244 0.331203 0.350858 0.282135 -0.710897 0.233428 -0.695080 0.290136 -0.672598 -1.00000 -0.3337 -1.4447 -0.7341 1.6545 -63.8630 -54.6397 -51.7013 4.4483 -0.2623 3.4615 -7.1283 2.0950 5.0333 4.4483 -0.2623 3.4615 -20.6672 -14.5139 -12.2749 -2.8726 -3.1415 9.1945 14.7354 -1.7375 -6.9834 10.5126 -858.4363 -428.6067 -321.1865 37.4793 -29.4114 10.4116 29.4578 1.5695 14.4346 -170.6276 -182.9236 -140.3906 -16.0770 15.1410 1.4146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF21 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007835 RMSD=1.699e-09 Dipole=0.4143693,-0.4913463,-0.1028855 Quadrupole=-3.1516485,0.9254035,2.226245,-4.9875012,-2.4769521,0.9867846 PG=C01 [X(H11O6)] 0 0.9815474935 -0.4156555451 -0.9920224768 0 1.049085789 -0.5253192165 0.8457433233 0 1.58329988 -0.7190391363 -1.6773042966 0 -0.2450566145 0.7732255221 -1.2614199248 0 -0.0958842097 -1.5996751264 -0.7561551248 0 1.6761184525 1.1320726525 -0.364886947 0 -1.9900438115 -0.1021009285 0.9479289921 0 -1.7545198239 0.5849112709 0.2924309375 0 0.8316465353 -0.3758281905 1.7921691616 0 -0.1305225324 -0.2302797014 1.7597054948 0 -1.8062439458 -0.9288764767 0.4629033413 0 1.6577801651 1.5988641418 1.0621960032 0 -0.7811184703 -2.2896528497 -0.4686795878 0 -0.3475226958 -2.7414929192 0.261550985 0 -0.8548709197 1.5414924954 -1.0936053182 0 -0.2469513067 2.154442594 -0.656049289 0 1.8330935452 1.9451203843 0.1756575226 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.9815,-.4157,-.992;1.0491,-.5253,.8457;1.5833,-.719,-1.6773;-.2451,.7732,-1.2614;-.0959,-1.5997,-.7562;1.6761,1.1321,-.3649;-1.99,-.1021,.9479;-1.7545,.5849,.2924;.8316,-.3758,1.7922;-.1305,-.2303,1.7597;-1.8062,-.9289,.4629;1.6578,1.5989,1.0622;-.7811,-2.2897,-.4687;-.3475,-2.7415,.2616;-.8549,1.5415,-1.0936;-.247,2.1544,-.656;1.8331,1.9451,.1757; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7810575143 17 17 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162621501 0.000000 1.842273 0.000000 0.961124 2.586249 0.000000 1.729327 2.793056 2.396393 0.000000 1.618145 2.243051 2.108007 2.430679 0.000000 1.808643 2.146100 2.271050 2.150222 3.279562 0.000000 3.562595 3.070157 4.476745 2.948288 2.955414 4.085023 0.000000 3.183869 3.065774 4.089154 2.174487 2.936498 3.535637 0.978333 0.000000 2.788508 0.982522 3.566514 3.435698 2.975243 2.764017 2.957973 3.140142 0.000000 2.973730 1.521135 3.871577 3.185489 2.864611 3.103844 2.033035 2.335551 0.973657 0.000000 3.186218 2.909009 4.014166 2.882316 2.204859 4.130326 0.976007 1.524234 3.005208 2.231093 0.000000 2.955570 2.220251 3.589301 3.114748 4.075830 1.501598 4.026532 3.642037 2.261585 2.651474 4.329906 0.000000 2.625404 2.861858 3.085138 3.208898 1.014030 4.213905 2.872919 3.128885 3.372710 3.103223 1.941762 4.838633 0.000000 2.957599 2.683882 3.402581 3.831864 1.550095 4.414981 3.183611 3.611864 3.054440 2.932192 2.335378 4.847780 0.961978 0.000000 2.685736 3.414357 3.375705 0.995123 3.249133 2.665438 2.856200 1.909322 3.853330 3.435875 3.070920 3.311221 3.882479 4.520820 0.000000 2.868360 3.334099 3.556639 1.508058 3.758489 2.197320 3.271560 2.373985 3.682311 3.396517 3.631846 2.624697 4.480003 4.982197 0.967848 0.000000 2.768008 2.677080 3.254783 2.785182 4.141836 0.988876 4.404986 3.838590 3.000468 3.331270 4.646197 0.967770 5.018225 5.169798 2.999849 2.249920 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2851,-.6872,-1.2823;.1357,-1.3368,.4352;.4495,-1.1229,-2.123;.4958,1.0112,-1.034;-1.3209,-.6021,-1.1042;1.8977,-.5222,-.48;-1.3831,1.2105,1.2293;-.6589,1.6116,.708;.0685,-1.3601,1.4151;-.3996,-.5282,1.6072;-1.8986,.7396,.5474;2.1757,-.6578,.9894;-2.3002,-.5521,-.8458;-2.4355,-1.3554,-.3341;.7238,1.8686,-.5833;1.5542,1.623,-.151;2.6065,-.3372,.1843; 2.0382589 1.3713794 1.2849230 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783461190 -458.300783461 1 4.568453519026e+02 -1.686303394050e+03 4.753924633222e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT425.700S Tue Jul 18 13:31:53 2023 -18.96799 -18.96163 -18.96039 -18.96009 -18.95589 -18.91699 -0.86285 -0.85381 -0.84797 -0.84494 -0.83754 -0.76677 -0.37564 -0.36754 -0.36432 -0.36061 -0.35789 -0.28361 -0.25554 -0.25141 -0.24169 -0.23360 -0.21956 -0.16874 -0.16366 -0.15840 -0.15485 -0.15217 -0.12478 -0.12271 0.14687 0.18289 0.19586 0.21239 0.22551 0.24367 0.25121 0.25720 0.25878 0.28625 0.29406 0.29773 0.31345 0.31965 0.32267 0.33877 0.34538 0.34985 0.35548 0.36321 0.36884 0.37935 0.38984 0.39198 0.40075 0.40196 0.42102 0.42924 0.45191 0.46573 0.52577 0.54017 0.56321 0.57503 0.60713 0.65612 0.66994 0.67365 0.68055 0.68399 0.70585 0.73284 0.74677 0.75648 0.78501 0.79935 1.07623 1.09431 1.10890 1.12356 1.13011 1.14849 1.15562 1.16141 1.17092 1.17995 1.19014 1.19137 1.20830 1.22987 1.24649 1.25831 1.26869 1.32962 1.36716 1.40455 1.40885 1.42798 1.43295 1.46230 1.47085 1.50806 1.53044 1.53993 1.54592 1.57992 1.59113 1.61649 1.61850 1.67692 1.70093 1.70981 1.72292 1.75375 1.77319 1.79779 1.84440 1.88308 1.89428 1.92496 1.95575 1.97229 2.07185 2.18404 2.20554 2.22289 2.25918 2.33882 2.39297 2.42430 2.46792 2.57557 2.59520 2.64729 2.68574 2.72998 2.73985 2.80114 2.81943 2.84951 2.86674 2.88857 2.93126 2.95295 3.07078 3.21861 3.25593 3.26498 3.27079 3.27384 3.28319 3.28647 3.30137 3.31239 3.31374 3.32572 3.37538 3.39228 3.46830 3.47828 3.50454 3.52418 3.55479 3.82243 3.85089 3.85897 3.87465 3.93056 4.04088 4.06039 4.06847 4.08170 4.08327 4.11902 5.14400 5.15625 5.16871 5.18917 5.20971 5.24653 5.33430 5.49335 5.52449 5.53947 5.55070 5.59087 5.75314 5.76734 5.79837 5.82751 5.83997 5.87557 50.03596 50.04262 50.04910 50.05901 50.07590 50.16973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145190 0.342933 0.244528 0.381362 0.429538 0.376139 -0.717042 0.364791 -0.686244 0.331203 0.350858 0.282135 -0.710897 0.233428 -0.695080 0.290136 -0.672598 -1.00000 -0.3337 -1.4447 -0.7341 1.6545 -63.8630 -54.6397 -51.7013 4.4483 -0.2623 3.4615 -7.1283 2.0950 5.0333 4.4483 -0.2623 3.4615 -20.6672 -14.5139 -12.2749 -2.8726 -3.1415 9.1945 14.7354 -1.7375 -6.9834 10.5126 -858.4363 -428.6067 -321.1865 37.4793 -29.4114 10.4116 29.4578 1.5695 14.4346 -170.6276 -182.9236 -140.3906 -16.0770 15.1410 1.4146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF21 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007835 RMSD=1.699e-09 Dipole=0.4143693,-0.4913463,-0.1028855 Quadrupole=-3.1516485,0.9254035,2.226245,-4.9875012,-2.4769521,0.9867846 PG=C01 [X(H11O6)] 0 0.9815474935 -0.4156555451 -0.9920224768 0 1.049085789 -0.5253192165 0.8457433233 0 1.58329988 -0.7190391363 -1.6773042966 0 -0.2450566145 0.7732255221 -1.2614199248 0 -0.0958842097 -1.5996751264 -0.7561551248 0 1.6761184525 1.1320726525 -0.364886947 0 -1.9900438115 -0.1021009285 0.9479289921 0 -1.7545198239 0.5849112709 0.2924309375 0 0.8316465353 -0.3758281905 1.7921691616 0 -0.1305225324 -0.2302797014 1.7597054948 0 -1.8062439458 -0.9288764767 0.4629033413 0 1.6577801651 1.5988641418 1.0621960032 0 -0.7811184703 -2.2896528497 -0.4686795878 0 -0.3475226958 -2.7414929192 0.261550985 0 -0.8548709197 1.5414924954 -1.0936053182 0 -0.2469513067 2.154442594 -0.656049289 0 1.8330935452 1.9451203843 0.1756575226 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.9815,-.4157,-.992;1.0491,-.5253,.8457;1.5833,-.719,-1.6773;-.2451,.7732,-1.2614;-.0959,-1.5997,-.7562;1.6761,1.1321,-.3649;-1.99,-.1021,.9479;-1.7545,.5849,.2924;.8316,-.3758,1.7922;-.1305,-.2303,1.7597;-1.8062,-.9289,.4629;1.6578,1.5989,1.0622;-.7811,-2.2897,-.4687;-.3475,-2.7415,.2616;-.8549,1.5415,-1.0936;-.247,2.1544,-.656;1.8331,1.9451,.1757; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 295.7810575143 17 17 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162621501 0.000000 1.842273 0.000000 0.961124 2.586249 0.000000 1.729327 2.793056 2.396393 0.000000 1.618145 2.243051 2.108007 2.430679 0.000000 1.808643 2.146100 2.271050 2.150222 3.279562 0.000000 3.562595 3.070157 4.476745 2.948288 2.955414 4.085023 0.000000 3.183869 3.065774 4.089154 2.174487 2.936498 3.535637 0.978333 0.000000 2.788508 0.982522 3.566514 3.435698 2.975243 2.764017 2.957973 3.140142 0.000000 2.973730 1.521135 3.871577 3.185489 2.864611 3.103844 2.033035 2.335551 0.973657 0.000000 3.186218 2.909009 4.014166 2.882316 2.204859 4.130326 0.976007 1.524234 3.005208 2.231093 0.000000 2.955570 2.220251 3.589301 3.114748 4.075830 1.501598 4.026532 3.642037 2.261585 2.651474 4.329906 0.000000 2.625404 2.861858 3.085138 3.208898 1.014030 4.213905 2.872919 3.128885 3.372710 3.103223 1.941762 4.838633 0.000000 2.957599 2.683882 3.402581 3.831864 1.550095 4.414981 3.183611 3.611864 3.054440 2.932192 2.335378 4.847780 0.961978 0.000000 2.685736 3.414357 3.375705 0.995123 3.249133 2.665438 2.856200 1.909322 3.853330 3.435875 3.070920 3.311221 3.882479 4.520820 0.000000 2.868360 3.334099 3.556639 1.508058 3.758489 2.197320 3.271560 2.373985 3.682311 3.396517 3.631846 2.624697 4.480003 4.982197 0.967848 0.000000 2.768008 2.677080 3.254783 2.785182 4.141836 0.988876 4.404986 3.838590 3.000468 3.331270 4.646197 0.967770 5.018225 5.169798 2.999849 2.249920 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2851,-.6872,-1.2823;.1357,-1.3368,.4352;.4495,-1.1229,-2.123;.4958,1.0112,-1.034;-1.3209,-.6021,-1.1042;1.8977,-.5222,-.48;-1.3831,1.2105,1.2293;-.6589,1.6116,.708;.0685,-1.3601,1.4151;-.3996,-.5282,1.6072;-1.8986,.7396,.5474;2.1757,-.6578,.9894;-2.3002,-.5521,-.8458;-2.4355,-1.3554,-.3341;.7238,1.8686,-.5833;1.5542,1.623,-.151;2.6065,-.3372,.1843; 2.0382589 1.3713794 1.2849230 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 333 RedAO= T EigKep= 2.68D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.304605582236 -458.319475178248 -0.014869596012 -458.319605859805 -0.000130681558 -458.319761497164 -0.000155637359 -458.319790537675 -0.000029040511 -458.319791400719 -0.000000863045 -458.319791634958 -0.000000234239 -458.319791640770 -0.000000005812 -458.319791640825 -0.000000000055 -458.319791640901 -0.000000000076 -458.319791641 10 4.567757835355e+02 -1.686448290190e+03 4.755879196496e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT714.300S Tue Jul 18 13:33:23 2023 -18.96550 -18.95946 -18.95828 -18.95826 -18.95297 -18.91334 -0.85866 -0.84961 -0.84394 -0.84070 -0.83331 -0.76253 -0.37138 -0.36384 -0.36025 -0.35642 -0.35394 -0.28031 -0.25413 -0.25013 -0.24065 -0.23219 -0.21732 -0.16686 -0.16179 -0.15680 -0.15293 -0.15023 -0.12131 -0.11915 0.14766 0.18272 0.19514 0.21106 0.22450 0.24305 0.25032 0.25610 0.25854 0.28467 0.29267 0.29682 0.31062 0.31680 0.32081 0.33588 0.34457 0.35067 0.35299 0.36115 0.36767 0.37881 0.38811 0.38967 0.39689 0.40224 0.42126 0.42364 0.44283 0.45858 0.51107 0.52739 0.54308 0.56428 0.59175 0.62198 0.63794 0.64675 0.65361 0.66041 0.66508 0.67345 0.69293 0.70979 0.71973 0.73107 0.74034 0.75845 0.77323 0.78312 0.80384 0.83448 0.87219 0.87983 0.90862 0.92669 0.95045 0.95962 0.97239 0.98193 1.00562 1.01049 1.02093 1.04125 1.04362 1.05166 1.05413 1.06971 1.08508 1.09079 1.10474 1.11294 1.12108 1.12325 1.14297 1.15420 1.15750 1.16961 1.17093 1.18874 1.19558 1.20475 1.22243 1.23723 1.25152 1.26081 1.26709 1.28795 1.29839 1.30819 1.33350 1.34508 1.36416 1.39194 1.41372 1.44455 1.45173 1.46486 1.48234 1.49795 1.50931 1.52078 1.54821 1.57249 1.58989 1.60918 1.62389 1.63392 1.64404 1.67273 1.71098 1.71967 1.73245 1.74193 1.78320 1.79342 1.81591 1.83057 1.91659 1.93418 2.02097 2.03244 2.08318 2.11217 2.12011 2.16613 2.18397 2.21930 2.26716 2.31989 2.38730 2.49582 2.64549 2.80736 2.83276 2.84097 2.87916 2.89074 2.91895 2.96186 2.98689 3.00241 3.04718 3.12860 3.23449 3.24259 3.26721 3.29377 3.34166 3.35836 3.37217 3.41653 3.42452 3.44254 3.47493 3.49920 3.54927 3.55039 3.56302 3.58368 3.60389 3.61262 3.62844 3.63208 3.67086 3.68235 3.69833 3.70649 3.71543 3.73928 3.75245 3.75640 3.78414 3.90763 3.98266 4.04368 4.06588 4.11178 4.12826 4.15971 4.20244 4.23714 4.26994 4.27537 4.29569 4.29874 4.31999 4.32927 4.35238 4.38878 4.44804 4.46765 4.49165 4.54437 4.57382 4.61062 4.79738 4.81420 4.85532 4.89882 4.91393 4.95643 4.97226 5.03742 5.07490 5.09712 5.13544 5.15996 5.16595 5.17048 5.17382 5.18482 5.25699 5.29919 5.31183 5.32416 5.33280 5.34618 5.35771 5.37391 5.39167 5.40600 5.42332 5.42773 5.43870 5.44914 5.47734 5.48858 5.51754 5.52454 5.56478 5.58087 5.58857 5.59342 5.61087 5.61811 5.63001 5.64106 5.67178 5.71993 5.72901 5.74518 5.75818 5.76242 5.76922 5.77795 5.78843 5.80046 5.82712 5.86178 5.86958 5.90267 5.96128 5.96829 6.06030 6.11450 7.02400 7.09126 7.11702 7.13692 7.14729 7.17892 7.18467 7.19940 7.21101 7.22890 7.30889 14.48836 14.50117 14.51660 14.51946 14.52423 14.53198 14.53697 14.53947 14.54611 14.55359 14.57890 14.58853 14.58952 14.59709 14.60798 14.62876 14.68793 14.71846 14.79066 14.80026 14.81651 14.82213 14.83343 14.86029 15.15542 15.20775 15.24651 15.25278 15.25834 15.26516 50.16079 50.17276 50.18435 50.19209 50.20590 50.30095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.098992 0.382652 0.191145 0.418326 0.512014 0.441114 -0.717882 0.366746 -0.747302 0.335583 0.336569 0.281818 -0.722313 0.200405 -0.721732 0.272921 -0.731072 -1.00000 -0.3405 -1.2703 -0.6137 1.4513 -62.8522 -54.1351 -51.1117 4.1943 -0.2147 3.1829 -6.8192 1.8979 4.9213 4.1943 -0.2147 3.1829 -19.4617 -13.5194 -10.9239 -2.6397 -2.5017 8.7596 13.6775 -1.4564 -6.2695 10.2461 -841.6884 -423.8680 -318.5325 35.9895 -27.4396 10.3419 26.9603 1.3021 13.7119 -171.2835 -180.9067 -138.3847 -15.5468 14.2230 0.2419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF21 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197916 RMSD=3.339e-09 Dipole=0.3506137,-0.4439641,-0.0774617 Quadrupole=-3.0517482,0.8079539,2.2437943,-4.7018585,-2.3155587,0.9598641 PG=C01 [X(H11O6)] 0 0.9815474935 -0.4156555451 -0.9920224768 0 1.049085789 -0.5253192165 0.8457433233 0 1.58329988 -0.7190391363 -1.6773042966 0 -0.2450566145 0.7732255221 -1.2614199248 0 -0.0958842097 -1.5996751264 -0.7561551248 0 1.6761184525 1.1320726525 -0.364886947 0 -1.9900438115 -0.1021009285 0.9479289921 0 -1.7545198239 0.5849112709 0.2924309375 0 0.8316465353 -0.3758281905 1.7921691616 0 -0.1305225324 -0.2302797014 1.7597054948 0 -1.8062439458 -0.9288764767 0.4629033413 0 1.6577801651 1.5988641418 1.0621960032 0 -0.7811184703 -2.2896528497 -0.4686795878 0 -0.3475226958 -2.7414929192 0.261550985 0 -0.8548709197 1.5414924954 -1.0936053182 0 -0.2469513067 2.154442594 -0.656049289 0 1.8330935452 1.9451203843 0.1756575226